(4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

• ChemBase编号: 662985
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(c2c(nc(n1)C)onc2C)N1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C17H18N4O3/c1-10-15-16(18-11(2)19-17(15)24-20-10)21-5-6-23-14-4-3-12(9-22)7-13(14)8-21/h3-4,7,22H,5-6,8-9H2,1-2H3
• InChIKey: NICVPAIIVIJSIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol
• IUPAC传统名: (4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanol
• 别名: [4-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.991121
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0919342
• LogD (pH = 7.4): 2.0920331
• Log P: 2.0920343
• 摩尔折射率: 90.3253 cm^3
• 极化性: 33.593536 Å^3
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.23
• LOG S: -3.63
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 2